5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol

C15H25NO3S — CID 107267848

IUPAC5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol
SMILESCOc1cc(CNCCCC(C)O)c(SC)cc1OC
InChIInChI=1S/C15H25NO3S/c1-11(17)6-5-7-16-10-12-8-13(18-2)14(19-3)9-15(12)20-4/h8-9,11,16-17H,5-7,10H2,1-4H3
InChIKeyUQXZZWBFIOXRPG-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.68
Rot. Bonds9

About 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol

5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol (PubChem CID 107267848) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol
PubChem CID107267848
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol
SMILESCOc1cc(CNCCCC(C)O)c(SC)cc1OC
InChIInChI=1S/C15H25NO3S/c1-11(17)6-5-7-16-10-12-8-13(18-2)14(19-3)9-15(12)20-4/h8-9,11,16-17H,5-7,10H2,1-4H3
InChIKeyUQXZZWBFIOXRPG-UHFFFAOYSA-N
XLogP2.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-3-ethoxypropan-1-amine
CID 64989395
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
CID 103701687
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 64988748
2-[(4-hydroxypentylamino)methyl]-6-methoxyphenol
CID 107267707
2-[(4-hydroxypentylamino)methyl]-5-methoxyphenol
CID 107267668
2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
CID 103859360
1-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]ethanol
CID 64988404
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64988879
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388
1-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721310
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol?
The IUPAC name of 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol (CID 107267848) is 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol?
The canonical SMILES for 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol is COc1cc(CNCCCC(C)O)c(SC)cc1OC.
What is the InChIKey of 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol?
The InChIKey is UQXZZWBFIOXRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11(17)6-5-7-16-10-12-8-13(18-2)14(19-3)9-15(12)20-4/h8-9,11,16-17H,5-7,10H2,1-4H3.
What are the key properties of 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol?
5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol has a molecular weight of 299.44 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol is sourced from PubChem (CID 107267848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).